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HEAS Data Platform · Materials Science Database

Ni(CO)4

Alexandria ALEX

Alex-ID: agm006228974 · Space group: Pa-3 (#205)

Alexandria Database API

Basic Information

Formula
Ni(CO)4
Alex-ID
agm006228974
Elements
3
Sites
72
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
1,360.90
ų
Cell a
11.0818
Å
Cell b
11.0818
Å
Cell c
11.0818
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(CO)4
Ni
8.00 · 11.1%
C
32.00 · 44.4%
O
32.00 · 44.4%

Energy & Stability

Energy above hull
0.5449
eV/atom
Formation energy
-0.6346
eV/atom
Corrected total energy
-545.7907
eV
Raw total energy
-506.0054
eV

Electronic Structure

Indirect band gap
3.8852
eV
Direct band gap
3.8852
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3599
μB

Additional Information

Prototype ID

AB4C4_156_spg205

Decomposition

Ni CO2 C

Computed at

2023-11-04 18:17:11

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006228974).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm006228974
data_agm006228974
_cell_length_a     11.08176
_cell_length_b     11.08176
_cell_length_c     11.08176
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1360.89909
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ni1 Ni 0.37912 0.62088 0.12088 1.00000
  Ni2 Ni 0.62088 0.12088 0.37912 1.00000
  Ni3 Ni 0.12088 0.37912 0.62088 1.00000
  Ni4 Ni 0.87912 0.87912 0.87912 1.00000
  Ni5 Ni 0.62088 0.37912 0.87912 1.00000
  Ni6 Ni 0.37912 0.87912 0.62088 1.00000
  Ni7 Ni 0.87912 0.62088 0.37912 1.00000
  Ni8 Ni 0.12088 0.12088 0.12088 1.00000
  C1 C 0.28518 0.71482 0.21482 1.00000
  C2 C 0.71482 0.21482 0.28518 1.00000
  C3 C 0.21482 0.28518 0.71482 1.00000
  C4 C 0.78518 0.78518 0.78518 1.00000
  C5 C 0.71482 0.28518 0.78518 1.00000
  C6 C 0.28518 0.78518 0.71482 1.00000
  C7 C 0.78518 0.71482 0.28518 1.00000
  C8 C 0.21482 0.21482 0.21482 1.00000
  C9 C 0.28326 0.52596 0.02952 1.00000
  C10 C 0.71674 0.02596 0.47048 1.00000
  C11 C 0.21674 0.47404 0.52952 1.00000
  C12 C 0.78326 0.97404 0.97048 1.00000
  C13 C 0.02952 0.28326 0.52596 1.00000
  C14 C 0.47048 0.71674 0.02596 1.00000
  C15 C 0.52952 0.21674 0.47404 1.00000
  C16 C 0.97048 0.78326 0.97404 1.00000
  C17 C 0.52596 0.02952 0.28326 1.00000
  C18 C 0.02596 0.47048 0.71674 1.00000
  C19 C 0.47404 0.52952 0.21674 1.00000
  C20 C 0.97404 0.97048 0.78326 1.00000
  C21 C 0.71674 0.47404 0.97048 1.00000
  C22 C 0.28326 0.97404 0.52952 1.00000
  C23 C 0.78326 0.52596 0.47048 1.00000
  C24 C 0.21674 0.02596 0.02952 1.00000
  C25 C 0.97048 0.71674 0.47404 1.00000
  C26 C 0.52952 0.28326 0.97404 1.00000
  C27 C 0.47048 0.78326 0.52596 1.00000
  C28 C 0.02952 0.21674 0.02596 1.00000
  C29 C 0.47404 0.97048 0.71674 1.00000
  C30 C 0.97404 0.52952 0.28326 1.00000
  C31 C 0.52596 0.47048 0.78326 1.00000
  C32 C 0.02596 0.02952 0.21674 1.00000
  O1 O 0.22503 0.77497 0.27497 1.00000
  O2 O 0.77497 0.27497 0.22503 1.00000
  O3 O 0.27497 0.22503 0.77497 1.00000
  O4 O 0.72503 0.72503 0.72503 1.00000
  O5 O 0.77497 0.22503 0.72503 1.00000
  O6 O 0.22503 0.72503 0.77497 1.00000
  O7 O 0.72503 0.77497 0.22503 1.00000
  O8 O 0.27497 0.27497 0.27497 1.00000
  O9 O 0.22199 0.46488 0.97146 1.00000
  O10 O 0.77801 0.96488 0.52854 1.00000
  O11 O 0.27801 0.53512 0.47146 1.00000
  O12 O 0.72199 0.03512 0.02854 1.00000
  O13 O 0.97146 0.22199 0.46488 1.00000
  O14 O 0.52854 0.77801 0.96488 1.00000
  O15 O 0.47146 0.27801 0.53512 1.00000
  O16 O 0.02854 0.72199 0.03512 1.00000
  O17 O 0.46488 0.97146 0.22199 1.00000
  O18 O 0.96488 0.52854 0.77801 1.00000
  O19 O 0.53512 0.47146 0.27801 1.00000
  O20 O 0.03512 0.02854 0.72199 1.00000
  O21 O 0.77801 0.53512 0.02854 1.00000
  O22 O 0.22199 0.03512 0.47146 1.00000
  O23 O 0.72199 0.46488 0.52854 1.00000
  O24 O 0.27801 0.96488 0.97146 1.00000
  O25 O 0.02854 0.77801 0.53512 1.00000
  O26 O 0.47146 0.22199 0.03512 1.00000
  O27 O 0.52854 0.72199 0.46488 1.00000
  O28 O 0.97146 0.27801 0.96488 1.00000
  O29 O 0.53512 0.02854 0.77801 1.00000
  O30 O 0.03512 0.47146 0.22199 1.00000
  O31 O 0.46488 0.52854 0.72199 1.00000
  O32 O 0.96488 0.97146 0.27801 1.00000
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